NP-MRD: Showing NP-Card for 1'-beta-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one (NP0001722)

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Record Information

Version

2.0

Created at

2020-09-29 17:23:10 UTC

Updated at

2021-07-15 16:45:09 UTC

NP-MRD ID

NP0001722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1'-beta-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one

Provided By

NPAtlas

Description

5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethyl-24-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. 1'-beta-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one is found in Meiothermus ruber. 1'-beta-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one was first documented in 1999 (PMID: 10395503). Based on a literature review very few articles have been published on 5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethyl-24-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117053D          

115116  0  0  0  0            999 V2000
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M  END

     RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012117053D          

115116  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0001722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])C2=C(C([H])=C([H])C(=O)C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H62O7/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-28-38-37(6)27-29-40(48)46(38,9)10)19-13-21-34(3)22-14-23-35(4)25-16-30-45(7,8)53-44-43(51)42(50)41(49)39(31-47)52-44/h11-29,39,41-44,47,49-51H,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,28-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t39-,41-,42+,43-,44+/m1/s1

> <INCHI_KEY>
WCJRTUFWFLRDJF-PHTQYGCTSA-N

> <FORMULA>
C46H62O7

> <MOLECULAR_WEIGHT>
726.995

> <EXACT_MASS>
726.449554336

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
90.49831986235955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethyl-24-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
7.660204081999996

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199939375492917

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210175906799098

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836722508265

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
231.0114000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethyl-24-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
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  -15.5925    1.0486   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2421   -1.2582   -2.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4455   -0.3131   -2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5514    0.1302   -3.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.6358   -1.1465   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6731   -0.9517    2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4590   -0.1571   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1356   -0.8141    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1484    0.0615   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0063   -1.5867    2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4039   -0.5061    3.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7915    0.1898    3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8467    0.3526   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -0.1352    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875    0.6518   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692    0.2077    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    0.3277   -2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374    1.0573   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    2.0478   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524    0.4952    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    1.1862   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    0.7421    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101    0.5934   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200    1.6581   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    2.3610   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    1.0821    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    1.5326   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950    1.3330    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359    0.7236   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1361    2.4652   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8565    2.0958   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8704    1.6970    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3727    1.8644   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    2.9366    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0513    2.0260    2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2824    2.0991    2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8787    0.4184    2.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4185    1.6539    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582   -0.8771    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6355   -1.0811    2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262   -0.1456    2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1070   -0.6329    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6093   -0.4336    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1129    1.2265   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3218    0.1750   -2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1058   -1.1816   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4458   -2.1977   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9098   -2.2145    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1326   -3.0474   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2846   -1.1648   -3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3611   -1.2551   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0925   -2.9418   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3917    1.3720   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7148    1.1789   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3794    1.7700   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4639   -0.6486   -3.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8466   -1.6928   -3.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8404   -2.1198   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6180   -0.6582   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5702   -1.4485   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  6
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  3 47  1  0
 47 48  1  1
 47 49  1  0
 47 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  2  0
 53  2  1  0
 45 36  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  5 58  1  0
  7 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  9 63  1  0
 10 64  1  0
 12 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  0
 16 71  1  0
 18 72  1  0
 18 73  1  0
 18 74  1  0
 19 75  1  0
 20 76  1  0
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 28 86  1  0
 29 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 33 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  0
 34 95  1  0
 34 96  1  0
 36 97  1  1
 38 98  1  1
 39 99  1  0
 39100  1  0
 40101  1  0
 41102  1  6
 42103  1  0
 43104  1  6
 44105  1  0
 45106  1  6
 46107  1  0
 48108  1  0
 48109  1  0
 48110  1  0
 49111  1  0
 49112  1  0
 49113  1  0
 52114  1  0
 53115  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -17.396  -1.718   1.682  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.375  -1.225   0.240  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.232  -0.871  -0.303  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.033  -0.985   0.566  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.825  -0.690   0.171  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.616  -0.791   1.017  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.693  -1.229   2.408  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.450  -0.477   0.481  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.172  -0.529   1.202  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.042  -0.227   0.610  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.724  -0.233   1.191  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.490  -0.588   2.606  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.679   0.087   0.448  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.316   0.104   0.964  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.295   0.422   0.163  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.950   0.439   0.672  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.918   0.727  -0.068  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.034   1.063  -1.490  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.582   0.721   0.512  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.532   0.968  -0.147  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.839   0.944   0.537  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.955   1.171  -0.160  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.753   1.426  -1.605  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.249   1.217   0.507  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.391   1.406  -0.109  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.630   1.445   0.653  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.831   1.604   0.118  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.905   1.740  -1.343  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.999   1.720   0.967  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.240   1.853   0.554  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.417   1.981   1.430  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.416   0.895   1.314  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.585   1.245   2.240  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.852  -0.416   1.901  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.772   0.641   0.028  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.783  -0.312  -0.105  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.843   0.316  -0.713  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.993  -0.436  -0.812  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.861   0.184  -1.905  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.035  -0.574  -2.008  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.701  -1.861  -1.231  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.813  -2.695  -0.126  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.331  -1.964  -1.858  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.232  -1.291  -3.051  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.248  -1.489  -0.880  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.958  -2.541   0.004  0.00  0.00           O+0
HETATM   47  C   UNK     0     -16.133  -0.390  -1.673  0.00  0.00           C+0
HETATM   48  C   UNK     0     -15.592   1.049  -1.670  0.00  0.00           C+0
HETATM   49  C   UNK     0     -15.242  -1.258  -2.556  0.00  0.00           C+0
HETATM   50  C   UNK     0     -17.445  -0.313  -2.334  0.00  0.00           C+0
HETATM   51  O   UNK     0     -17.551   0.130  -3.534  0.00  0.00           O+0
HETATM   52  C   UNK     0     -18.671  -0.711  -1.714  0.00  0.00           C+0
HETATM   53  C   UNK     0     -18.636  -1.147  -0.482  0.00  0.00           C+0
HETATM   54  H   UNK     0     -16.745  -2.591   1.748  0.00  0.00           H+0
HETATM   55  H   UNK     0     -16.983  -0.885   2.274  0.00  0.00           H+0
HETATM   56  H   UNK     0     -18.434  -1.967   1.951  0.00  0.00           H+0
HETATM   57  H   UNK     0     -15.149  -1.330   1.572  0.00  0.00           H+0
HETATM   58  H   UNK     0     -13.713  -0.350  -0.846  0.00  0.00           H+0
HETATM   59  H   UNK     0     -11.941  -0.771   3.088  0.00  0.00           H+0
HETATM   60  H   UNK     0     -12.608  -2.332   2.467  0.00  0.00           H+0
HETATM   61  H   UNK     0     -13.673  -0.952   2.847  0.00  0.00           H+0
HETATM   62  H   UNK     0     -11.459  -0.157  -0.578  0.00  0.00           H+0
HETATM   63  H   UNK     0     -10.136  -0.814   2.222  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.148   0.062  -0.454  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.006  -1.587   2.733  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.404  -0.506   3.243  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.792   0.190   3.042  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.847   0.353  -0.590  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.078  -0.135   1.989  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.588   0.652  -0.856  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.769   0.208   1.707  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.450   0.328  -2.128  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.037   1.057  -1.920  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.564   2.048  -1.739  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.452   0.495   1.583  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.456   1.186  -1.201  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.891   0.742   1.577  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.210   0.593  -2.100  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.720   1.658  -2.071  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.127   2.361  -1.727  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.245   1.082   1.594  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.444   1.533  -1.172  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.595   1.333   1.742  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.736   0.724  -1.791  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.136   2.465  -1.735  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.857   2.096  -1.748  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.870   1.697   2.069  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.373   1.864  -0.541  0.00  0.00           H+0
HETATM   89  H   UNK     0      11.936   2.937   1.169  0.00  0.00           H+0
HETATM   90  H   UNK     0      11.051   2.026   2.497  0.00  0.00           H+0
HETATM   91  H   UNK     0      13.282   2.099   2.910  0.00  0.00           H+0
HETATM   92  H   UNK     0      13.879   0.418   2.892  0.00  0.00           H+0
HETATM   93  H   UNK     0      14.418   1.654   1.623  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.158  -0.877   1.188  0.00  0.00           H+0
HETATM   95  H   UNK     0      12.636  -1.081   2.273  0.00  0.00           H+0
HETATM   96  H   UNK     0      11.226  -0.146   2.789  0.00  0.00           H+0
HETATM   97  H   UNK     0      14.107  -0.633   0.920  0.00  0.00           H+0
HETATM   98  H   UNK     0      16.609  -0.434   0.131  0.00  0.00           H+0
HETATM   99  H   UNK     0      17.113   1.226  -1.645  0.00  0.00           H+0
HETATM  100  H   UNK     0      16.322   0.175  -2.875  0.00  0.00           H+0
HETATM  101  H   UNK     0      18.106  -1.182  -1.230  0.00  0.00           H+0
HETATM  102  H   UNK     0      16.446  -2.198  -1.979  0.00  0.00           H+0
HETATM  103  H   UNK     0      15.910  -2.215   0.733  0.00  0.00           H+0
HETATM  104  H   UNK     0      14.133  -3.047  -2.059  0.00  0.00           H+0
HETATM  105  H   UNK     0      13.285  -1.165  -3.343  0.00  0.00           H+0
HETATM  106  H   UNK     0      12.361  -1.255  -1.496  0.00  0.00           H+0
HETATM  107  H   UNK     0      12.092  -2.942  -0.187  0.00  0.00           H+0
HETATM  108  H   UNK     0     -15.392   1.372  -0.635  0.00  0.00           H+0
HETATM  109  H   UNK     0     -14.715   1.179  -2.299  0.00  0.00           H+0
HETATM  110  H   UNK     0     -16.379   1.770  -2.042  0.00  0.00           H+0
HETATM  111  H   UNK     0     -14.464  -0.649  -3.078  0.00  0.00           H+0
HETATM  112  H   UNK     0     -15.847  -1.693  -3.406  0.00  0.00           H+0
HETATM  113  H   UNK     0     -14.840  -2.120  -1.997  0.00  0.00           H+0
HETATM  114  H   UNK     0     -19.618  -0.658  -2.239  0.00  0.00           H+0
HETATM  115  H   UNK     0     -19.570  -1.448  -0.017  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   53                                                  
CONECT    3    2    4   47                                                  
CONECT    4    3    5   57                                                  
CONECT    5    4    6   58                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   59   60   61                                             
CONECT    8    6    9   62                                                  
CONECT    9    8   10   63                                                  
CONECT   10    9   11   64                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   65   66   67                                             
CONECT   13   11   14   68                                                  
CONECT   14   13   15   69                                                  
CONECT   15   14   16   70                                                  
CONECT   16   15   17   71                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   72   73   74                                             
CONECT   19   17   20   75                                                  
CONECT   20   19   21   76                                                  
CONECT   21   20   22   77                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   78   79   80                                             
CONECT   24   22   25   81                                                  
CONECT   25   24   26   82                                                  
CONECT   26   25   27   83                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   84   85   86                                             
CONECT   29   27   30   87                                                  
CONECT   30   29   31   88                                                  
CONECT   31   30   32   89   90                                             
CONECT   32   31   33   34   35                                             
CONECT   33   32   91   92   93                                             
CONECT   34   32   94   95   96                                             
CONECT   35   32   36                                                       
CONECT   36   35   37   45   97                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   41   98                                             
CONECT   39   38   40   99  100                                             
CONECT   40   39  101                                                       
CONECT   41   38   42   43  102                                             
CONECT   42   41  103                                                       
CONECT   43   41   44   45  104                                             
CONECT   44   43  105                                                       
CONECT   45   43   46   36  106                                             
CONECT   46   45  107                                                       
CONECT   47    3   48   49   50                                             
CONECT   48   47  108  109  110                                             
CONECT   49   47  111  112  113                                             
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53  114                                                  
CONECT   53   52    2  115                                                  
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64   10                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   28                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   31                                                            
CONECT   91   33                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   36                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   49                                                            
CONECT  113   49                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  232    0
END

RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
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 53115  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1'-b-Glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-b,psi-caroten-2-one	Generator
1'-Β-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-β,psi-caroten-2-one	Generator

Chemical Formula

C₄₆H₆₂O₇

Average Mass

726.9950 Da

Monoisotopic Mass

726.44955 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(\C=C\CC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C=CC(=O)C1(C)C

InChI Identifier

InChI=1S/C46H62O7/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-28-38-37(6)27-29-40(48)46(38,9)10)19-13-21-34(3)22-14-23-35(4)25-16-30-45(7,8)53-44-43(51)42(50)41(49)39(31-47)52-44/h11-29,39,41-44,47,49-51H,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,28-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t39-,41-,42+,43-,44+/m1/s1

InChI Key

WCJRTUFWFLRDJF-PHTQYGCTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Meiothermus ruber	NPAtlas	10395503

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Monosaccharide
Oxane
Ketone
Cyclic ketone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Aldehyde
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.22	ALOGPS
logP	7.66	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	231.01 m³·mol⁻¹	ChemAxon
Polarizability	90.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA002510

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59700017

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25137698

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Burgess ML, Barrow KD, Gao C, Heard GM, Glenn D: Carotenoid glycoside esters from the thermophilic bacterium meiothermusruber J Nat Prod. 1999 Jun;62(6):859-63. doi: 10.1021/np980573d. [PubMed:10395503 ]

Showing NP-Card for 1'-beta-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one (NP0001722)

MOL for NP0001722 (1'-beta-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one)

3D MOL for NP0001722 (1'-beta-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one)

3D SDF for NP0001722 (1'-beta-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one)

3D-SDF for NP0001722 (1'-beta-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one)

PDB for NP0001722 (1'-beta-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one)

3D PDB for NP0001722 (1'-beta-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one)

SMILES for NP0001722 (1'-beta-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one)

INCHI for NP0001722 (1'-beta-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one)

Structure for NP0001722 (1'-beta-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one)

3D Structure for NP0001722 (1'-beta-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one)